N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide

C12H19N3OS — CID 80709462

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-8-12(9(2)15-14-8)13-11(16)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyDMWIVYWJPULJOL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.50
Rot. Bonds3

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide (PubChem CID 80709462) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide
PubChem CID80709462
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide
SMILESCc1n[nH]c(C)c1NC(=O)CC1CCSCC1
InChIInChI=1S/C12H19N3OS/c1-8-12(9(2)15-14-8)13-11(16)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyDMWIVYWJPULJOL-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide (CID 80709462) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide is Cc1n[nH]c(C)c1NC(=O)CC1CCSCC1.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide?
The InChIKey is DMWIVYWJPULJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8-12(9(2)15-14-8)13-11(16)7-10-3-5-17-6-4-10/h10H,3-7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide has a molecular weight of 253.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80709462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).